APPLICATION OF A DIRECT POTENTIAL FITTING METHOD TO THE $B^{1}\Sigma^{+}$ AND $X^{1}\Sigma^{+}$ ELECTRONIC STATES OF HF AND DF

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/21209

Show full item record

Files Size Format View
2004-MH-12.jpg 301.2Kb JPEG image Thumbnail of APPLICATION OF A DIRECT POTENTIAL FITTING METHOD TO THE $B^{1}\Sigma^{+}$ AND $X^{1}\Sigma^{+}$ ELECTRONIC STATES OF HF AND DF

Title: APPLICATION OF A DIRECT POTENTIAL FITTING METHOD TO THE $B^{1}\Sigma^{+}$ AND $X^{1}\Sigma^{+}$ ELECTRONIC STATES OF HF AND DF
Creators: Coxon, John A.; Hajigeorgiou, P. G.
Issue Date: 2004
Publisher: Ohio State University
Abstract: A collection of 6070 spectroscopic line positions for hydrogen fluoride and deuterium fluoride, which consists of all microwave and infrared $X^{1}\Sigma^{+}$ ground electronic state data, and the $B^{1}\Sigma^{+} X^{1}\Sigma^{+}$ emission band system data, has been employed in a weighted least-squares fit directly to the radial Hamiltonian operators of the $B^{1}\Sigma^{+}$ and $X^{1}\Sigma^{+}$ electronic states. The radial Hamiltonian operator model includes first- and second-order corrections to the Born-Oppenheimer approximation and was derived from the landmark theoretical work of $Watson^{a}$. The principle isotopomer fitting strategy of Le $Roy^{b}$ was incorporated in the least-squares fit. A total of 54 adjustable parameters was required to obtain a satisfactory representation of the experimental data, with a reduced standard deviation of 1.03. In addition, a collection of highly accurate quantum-mechanically meaningful rotational and centrifugal distortion constants was calculated from the derived Hamiltonian operators of the two electronic states.
Description: $^{a}$J. K. G. Watson, J. Mol. Spectrosc. 80, 411 (1980). $^{b}$R. J. Le Roy, J. Mol. Spectrosc. 194, 189 (1999).
Author Institution: Department of Chemistry, Dalhousie University; Department of Biosciences, Intercollege
URI: http://hdl.handle.net/1811/21209
Other Identifiers: 2004-MH-12
Bookmark and Share